1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile

C20H18ClN5O3S2 — CID 58880284

IUPAC1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2cc(CSc3ccc(OSOON)c(Cl)c3)cc(-n3cncn3)c2)CCC1
InChIInChI=1S/C20H18ClN5O3S2/c21-18-9-17(2-3-19(18)27-31-29-28-23)30-10-14-6-15(20(11-22)4-1-5-20)8-16(7-14)26-13-24-12-25-26/h2-3,6-9,12-13H,1,4-5,10,23H2
InChIKeyNLWSYIORVSVGMT-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.92
Rot. Bonds9

About 1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile

1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile (PubChem CID 58880284) has the molecular formula C20H18ClN5O3S2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile
PubChem CID58880284
Molecular FormulaC20H18ClN5O3S2
Molecular Weight475.98 g/mol
Exact Mass475.05
IUPAC Name1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2cc(CSc3ccc(OSOON)c(Cl)c3)cc(-n3cncn3)c2)CCC1
InChIInChI=1S/C20H18ClN5O3S2/c21-18-9-17(2-3-19(18)27-31-29-28-23)30-10-14-6-15(20(11-22)4-1-5-20)8-16(7-14)26-13-24-12-25-26/h2-3,6-9,12-13H,1,4-5,10,23H2
InChIKeyNLWSYIORVSVGMT-UHFFFAOYSA-N
XLogP4.92
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile (CID 58880284) is 1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile is N#CC1(c2cc(CSc3ccc(OSOON)c(Cl)c3)cc(-n3cncn3)c2)CCC1.
What is the InChIKey of 1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile?
The InChIKey is NLWSYIORVSVGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S2/c21-18-9-17(2-3-19(18)27-31-29-28-23)30-10-14-6-15(20(11-22)4-1-5-20)8-16(7-14)26-13-24-12-25-26/h2-3,6-9,12-13H,1,4-5,10,23H2.
What are the key properties of 1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile?
1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile has a molecular weight of 475.98 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-aminoperoxysulfanyloxy-3-chlorophenyl)sulfanylmethyl]-5-(1,2,4-triazol-1-yl)phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 58880284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).